1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C27H27ClF2N4O6S — CID 118341300

About 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118341300) has the molecular formula C27H27ClF2N4O6S and a molecular weight of 609.05 g/mol. Its IUPAC name is 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118341300
• Molecular Formula: C27H27ClF2N4O6S
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.13
• IUPAC Name: 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CNS(=O)(=O)CC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1
• InChI: InChI=1S/C27H27ClF2N4O6S/c1-15(35)20-12-33(22-8-16(6-7-19(20)22)24(36)14-41(39,40)31-2)13-25(37)34-11-18(29)9-23(34)27(38)32-10-17-4-3-5-21(28)26(17)30/h3-8,12,18,23,31H,9-11,13-14H2,1-2H3,(H,32,38)
• InChIKey: XZTJGAHIWYBIAA-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 134.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118341300) is 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CNS(=O)(=O)CC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1.

What is the InChIKey of 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is XZTJGAHIWYBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O6S/c1-15(35)20-12-33(22-8-16(6-7-19(20)22)24(36)14-41(39,40)31-2)13-25(37)34-11-18(29)9-23(34)27(38)32-10-17-4-3-5-21(28)26(17)30/h3-8,12,18,23,31H,9-11,13-14H2,1-2H3,(H,32,38).

What are the key properties of 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 609.05 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118341300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).